Collaborative Research: Modulating Single-Atom Catalytic Centers in Well-Defined Metal Oxide Nanocrystal Surfaces for Oxygen Evolution Reaction

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The development of renewable alternatives to fossil fuel-based energy is one of the most critical scientific challenges of the United States. Electrocatalysis is a cornerstone to bridging renewable electrical energy resources (solar, hydro, and wind power, etc.) with chemical transformations central to energy storage and conversion. The project will develop an emerging class of electrocatalytic materials to maximize the efficiency of hydrogen fuel production from water. The outcome of this project makes a major contribution to hydrogen fuel technology development and supports the nation’s efforts to diversify energy supply and reduce the dependence on non-renewable energy sources. The knowledge generated from this project will advance general understanding and research in catalysis and other technologies, including batteries and sensors. The research is supplemented by a range of educational and outreach activities primarily for K-12 and undergraduate students from underrepresented groups to increase their interest in careers as scientists and engineers.This project represents a cross-disciplinary and cross-institute effort to develop well-defined single atom catalysts for the oxygen evolution reaction (OER) - the key barrier reaction for water electrolyzer and renewable hydrogen production. The project integrates the co-investigators' respective expertise in experimental and computational catalysis to address three questions paramount to OER catalysis: how to identify or construct well-defined catalytic centers for OER; how to delineate unambiguously the atomistic mechanism for OER at this center; and how to leverage the mechanistic understanding and the synthetic technique to fine-tune catalytic centers for optimal kinetics. The primary strategy is to computationally design and precisely synthesize single-atom catalytic centers (e.g. cobalt) in the surface of well-defined and chemically stable metal oxide nanocrystals, thereby optimizing the OER performance through mechanistic understanding and synthetic modulation. Three specific tasks are included: (1) synthesizing cobalt single-atom catalytic centers with diverse and controllable metal oxide phase, composition, and surface facets; (2) understanding dependence of the reaction mechanism and kinetics on composition and atomic structure through a combination of computational and experimental approaches; and (3) using this understanding to conduct in silico scanning of reasonable compositions, combined with Machine Learning based on the validated computational model, followed by experimental synthesis of the predicted best candidates to identify the optimal single-atom and metal oxide compositions. Educational outreach involves the participation of undergraduate and K-12 students in summer research internships in the investigators’ laboratories as well as visits by the investigators and graduate students to the minority-serving partner institutions to deliver short courses based on their research.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.